4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(oxetan-3-ylamino)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid

C27H25ClFN3O4 — CID 122458071

IUPAC4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(oxetan-3-ylamino)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3c2CCC(NC2COC2)C3)c(F)c1
InChIInChI=1S/C27H25ClFN3O4/c28-21-3-1-2-18(14-4-5-14)24(21)26(33)32-23-11-16(30-17-12-36-13-17)7-9-20(23)25(31-32)19-8-6-15(27(34)35)10-22(19)29/h1-3,6,8,10,14,16-17,30H,4-5,7,9,11-13H2,(H,34,35)
InChIKeyAJVMFDIVBYVMAL-UHFFFAOYSA-N
MW509.97 g/mol
LogP4.45
Rot. Bonds6

About 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(oxetan-3-ylamino)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid

4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(oxetan-3-ylamino)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid (PubChem CID 122458071) has the molecular formula C27H25ClFN3O4 and a molecular weight of 509.97 g/mol. Its IUPAC name is 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(oxetan-3-ylamino)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(oxetan-3-ylamino)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
PubChem CID122458071
Molecular FormulaC27H25ClFN3O4
Molecular Weight509.97 g/mol
Exact Mass509.15
IUPAC Name4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(oxetan-3-ylamino)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3c2CCC(NC2COC2)C3)c(F)c1
InChIInChI=1S/C27H25ClFN3O4/c28-21-3-1-2-18(14-4-5-14)24(21)26(33)32-23-11-16(30-17-12-36-13-17)7-9-20(23)25(31-32)19-8-6-15(27(34)35)10-22(19)29/h1-3,6,8,10,14,16-17,30H,4-5,7,9,11-13H2,(H,34,35)
InChIKeyAJVMFDIVBYVMAL-UHFFFAOYSA-N
XLogP4.45
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.97
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(oxetan-3-ylamino)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(oxetan-3-ylamino)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid (CID 122458071) is 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(oxetan-3-ylamino)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(oxetan-3-ylamino)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(oxetan-3-ylamino)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3c2CCC(NC2COC2)C3)c(F)c1.
What is the InChIKey of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(oxetan-3-ylamino)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
The InChIKey is AJVMFDIVBYVMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN3O4/c28-21-3-1-2-18(14-4-5-14)24(21)26(33)32-23-11-16(30-17-12-36-13-17)7-9-20(23)25(31-32)19-8-6-15(27(34)35)10-22(19)29/h1-3,6,8,10,14,16-17,30H,4-5,7,9,11-13H2,(H,34,35).
What are the key properties of 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(oxetan-3-ylamino)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(oxetan-3-ylamino)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 509.97 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(oxetan-3-ylamino)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 122458071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).